Both ligand-based and structure-based computational methods are invaluable tools in computer aided drug discovery. BCL: ChemInfo, a comprehensive machine learning-based quantitative structure activity relationship (QSAR) modeling framework featuring novel molecular descriptors, diverse automated feature selection, GPU acceleration, and consensus model analysis. Public availability of high-throughput screening (HTS) data is rapidly increasing highlighting the need for ligand-based computational methods, such as BCL: ChemInfo, to accelerate probe development and drug discovery while reducing costs. Vs Edward W. Lowe Jr., Recent technological advancements in ligand-based and structure-based modeling: BCL: Cheminfo and rosetta ligand.
Last date updated on January, 2021